From: Rajarshi G. <raj...@gm...> - 2006-07-14 13:02:52
|
Hi, I was updating my descriptor calculator and it appears that the ALOGP descriptor is throwing an error. The calculator uses the descriptor engine to autoload all available molecular descriptors, so I'm not instantiating by hand. The stack trace I get is: java.lang.NullPointerException at java.io.Reader.<init>(Reader.java:61) at java.io.InputStreamReader.<init>(InputStreamReader.java:55) at org.openscience.cdk.tools.AtomicProperties.<init>(AtomicProperties.java:49) at org.openscience.cdk.tools.AtomicProperties.getInstance(AtomicProperties.java:202) at org.openscience.cdk.qsar.descriptors.molecular.ALOGP.<init>(ALOGP.java:324) at sun.reflect.NativeConstructorAccessorImpl.newInstance0(Native Method) at sun.reflect.NativeConstructorAccessorImpl.newInstance(NativeConstructorAccessorImpl.java:39) at sun.reflect.DelegatingConstructorAccessorImpl.newInstance(DelegatingConstructorAccessorImpl.java:27) at java.lang.reflect.Constructor.newInstance(Constructor.java:494) at java.lang.Class.newInstance0(Class.java:350) at java.lang.Class.newInstance(Class.java:303) at org.openscience.cdk.qsar.DescriptorEngine.instantiateDescriptors(DescriptorEngine.java:632) at org.openscience.cdk.qsar.DescriptorEngine.<init>(DescriptorEngine.java:162) at org.openscience.cdk.qsar.DescriptorEngine.<init>(DescriptorEngine.java:133) at net.guha.apps.cdkdesc.AppOptions.<clinit>(AppOptions.java:12) at net.guha.apps.cdkdesc.ui.DescriptorTree.<init>(DescriptorTree.java:45) at net.guha.apps.cdkdesc.CDKdesc.<init>(CDKdesc.java:105) at net.guha.apps.cdkdesc.CDKdesc.main(CDKdesc.java:241) I'll take a look at the code later on, but if anybody has any idea whats going pointers would be appreciated. Thanks, ------------------------------------------------------------------- Rajarshi Guha <raj...@gm...> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- A mouse is an elephant built by the Japanese. |
From: Egon W. <ewi...@un...> - 2006-07-14 13:11:35
|
On Friday 14 July 2006 15:02, Rajarshi Guha wrote: > Hi, I was updating my descriptor calculator and it appears that the > ALOGP descriptor is throwing an error. > > The calculator uses the descriptor engine to autoload all available > molecular descriptors, so I'm not instantiating by hand. That code is being integrated into CDK. Don't use it yet. I will now put it in the 'virtual' module dontcompile. Egon -- CUBIC blog: http://chem-bla-ics.blogspot.com/ |